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PUBCHEM-ZINC05443030

 MMsINC code: MMs03270431
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1C)C(=O)N\N=C(\C)/c1ccc(O)cc1O
InChI:   InChI=1/C16H15BrN2O3/c1-9-3-4-11(7-14(9)17)16(22)19-18-10(2)13-6-5-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,19,22)/b18-10-

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Potential Energy
Epot(MMFF94)=102.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.37127  SlogP: 3.32272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680737  Sterimol/B1: 3.7608  Sterimol/B2: 3.7895  Sterimol/B3: 4.48173
  Sterimol/B4: 6.1794  Sterimol/L: 14.037 
 
 Surface and Volume Properties
  Accessible surface: 558.7  Positive charged surface: 286.315  Negative charged surface: 272.385  Volume: 299.625
  Hydrophobic surface: 409.953  Hydrophilic surface: 148.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.